Structural analysis and verification of structures of chemical compounds

US6051438A · kind A · utility

Assignee

• BASF SE

Inventors

• Martin Will · Frankfurt am Main, DE
• Winfried Fachinger · Trechtingshausen, DE

Key dates

• Filing date: Nov 13, 1997
• Grant date: Apr 18, 2000
• Expiry date: Nov 13, 2017

Classification

• Technology area (CPC Y): Emerging Cross-Sectional Technologies
• CPC primary: Y10T436/24
• WIPO field: Measurement
• WIPO sector: Instruments

Abstract

In the course of a method for the structural analysis of a chemical compound by data signals measured with the chemical compound being compared with calculated data, a first data signal is generated for at least one first compound having a structure which is similar to the assumed structure and has the same first substructure, but a different substituent Sv (instead of the substituent Sa of the compound being studied) in the substitution position; a second data signal is generated which constitutes the difference between the data from a second Sv-substituted compound and an unsubstituted (third) compound; a third data signal is generated which constitutes the difference between the data from a fourth Sa-substituted compound and an unsubstituted compound; a fourth data signal is generated from the first three data signals, and the measured data signal and the fourth data signal are compared with one another.